2-[4-(1,3-benzothiazole-6-carbonyl)morpholin-3-yl]-N-methylacetamide

• ChemBase ID: 854320
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(CC(=O)NC)COCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C15H17N3O3S/c1-16-14(19)7-11-8-21-5-4-18(11)15(20)10-2-3-12-13(6-10)22-9-17-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,19)
• InChIKey: UOFHKERRWVLSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazole-6-carbonyl)morpholin-3-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-(1,3-benzothiazole-6-carbonyl)morpholin-3-yl]-N-methylacetamide
• Synonyms: 2-[4-(1,3-benzothiazol-6-ylcarbonyl)-3-morpholinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38438725
• LogD (pH = 7.4): 0.38445938
• Log P: 0.3844603
• Molar Refractivity: 82.2481 cm^3
• Polarizability: 32.55446 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.211466

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.39
• LOG S: -1.65
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3